methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate

C54H63ClN6O15 — CID 154661161

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(COc3cc4c(c5ccccc35)[C@H](CCl)CN4C(=O)c3cc4cc(OCCN(C)C)ccc4[nH]3)ccc2NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C54H63ClN6O15/c1-27(2)45(56)51(66)57-28(3)50(65)59-39-16-14-32(20-43(39)75-54-49(74-31(6)64)47(73-30(5)63)46(72-29(4)62)48(76-54)53(68)69-9)26-71-42-23-41-44(37-13-11-10-12-36(37)42)34(24-55)25-61(41)52(67)40-22-33-21-35(15-17-38(33)58-40)70-19-18-60(7)8/h10-17,20-23,27-28,34,45-49,54,58H,18-19,24-26,56H2,1-9H3,(H,57,66)(H,59,65)/t28-,34+,45-,46-,47-,48-,49+,54+/m0/s1
InChIKeyNBVDFULTQBLLOV-LTALKHMPSA-N
MW1071.58 g/mol
LogP5.32
Rot. Bonds20

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 154661161) has the molecular formula C54H63ClN6O15 and a molecular weight of 1071.58 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID154661161
Molecular FormulaC54H63ClN6O15
Molecular Weight1071.58 g/mol
Exact Mass1070.40
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(COc3cc4c(c5ccccc35)[C@H](CCl)CN4C(=O)c3cc4cc(OCCN(C)C)ccc4[nH]3)ccc2NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C54H63ClN6O15/c1-27(2)45(56)51(66)57-28(3)50(65)59-39-16-14-32(20-43(39)75-54-49(74-31(6)64)47(73-30(5)63)46(72-29(4)62)48(76-54)53(68)69-9)26-71-42-23-41-44(37-13-11-10-12-36(37)42)34(24-55)25-61(41)52(67)40-22-33-21-35(15-17-38(33)58-40)70-19-18-60(7)8/h10-17,20-23,27-28,34,45-49,54,58H,18-19,24-26,56H2,1-9H3,(H,57,66)(H,59,65)/t28-,34+,45-,46-,47-,48-,49+,54+/m0/s1
InChIKeyNBVDFULTQBLLOV-LTALKHMPSA-N
XLogP5.32
TPSA265.68 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.58
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 154661161) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc(COc3cc4c(c5ccccc35)[C@H](CCl)CN4C(=O)c3cc4cc(OCCN(C)C)ccc4[nH]3)ccc2NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is NBVDFULTQBLLOV-LTALKHMPSA-N. The full InChI is InChI=1S/C54H63ClN6O15/c1-27(2)45(56)51(66)57-28(3)50(65)59-39-16-14-32(20-43(39)75-54-49(74-31(6)64)47(73-30(5)63)46(72-29(4)62)48(76-54)53(68)69-9)26-71-42-23-41-44(37-13-11-10-12-36(37)42)34(24-55)25-61(41)52(67)40-22-33-21-35(15-17-38(33)58-40)70-19-18-60(7)8/h10-17,20-23,27-28,34,45-49,54,58H,18-19,24-26,56H2,1-9H3,(H,57,66)(H,59,65)/t28-,34+,45-,46-,47-,48-,49+,54+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 1071.58 g/mol, XLogP of 5.32, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 154661161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).